(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C20H16ClF4NO3 — CID 147268670

IUPAC(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C(CCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H16ClF4NO3/c21-15-3-1-2-12(17(15)22)4-9-16(27)19(29)10-11-26(18(19)28)14-7-5-13(6-8-14)20(23,24)25/h1-3,5-8,29H,4,9-11H2/t19-/m0/s1
InChIKeyCPZHUQPWUPNOGI-IBGZPJMESA-N
MW429.80 g/mol
LogP4.17
Rot. Bonds5

About (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 147268670) has the molecular formula C20H16ClF4NO3 and a molecular weight of 429.80 g/mol. Its IUPAC name is (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID147268670
Molecular FormulaC20H16ClF4NO3
Molecular Weight429.80 g/mol
Exact Mass429.08
IUPAC Name(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C(CCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H16ClF4NO3/c21-15-3-1-2-12(17(15)22)4-9-16(27)19(29)10-11-26(18(19)28)14-7-5-13(6-8-14)20(23,24)25/h1-3,5-8,29H,4,9-11H2/t19-/m0/s1
InChIKeyCPZHUQPWUPNOGI-IBGZPJMESA-N
XLogP4.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 147268670) is (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C(CCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is CPZHUQPWUPNOGI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H16ClF4NO3/c21-15-3-1-2-12(17(15)22)4-9-16(27)19(29)10-11-26(18(19)28)14-7-5-13(6-8-14)20(23,24)25/h1-3,5-8,29H,4,9-11H2/t19-/m0/s1.
What are the key properties of (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 429.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 147268670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).